ID: ALA5171990
Chembl Id: CHEMBL5171990
PubChem CID: 168270650
Max Phase: Preclinical
Molecular Formula: C21H16O6
Molecular Weight: 364.35
Associated Items:
Canonical SMILES: CO[C@H]1c2c3c4c(c(O)ccc4c4ccc(O)c(c24)[C@@H](O)[C@H]1O)C(=O)C=C3
Standard InChI: InChI=1S/C21H16O6/c1-27-21-16-10-4-7-12(23)17-11(22)5-2-8(14(10)17)9-3-6-13(24)18(15(9)16)19(25)20(21)26/h2-7,19-22,24-26H,1H3/t19-,20-,21+/m1/s1
Standard InChI Key: JQDJDLLKDQDQGA-NJYVYQBISA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 364.35 | Molecular Weight (Monoisotopic): 364.0947 | AlogP: 2.71 | #Rotatable Bonds: 1 |
| Polar Surface Area: 107.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: | CX LogP: 2.37 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: 1.83 |
| 1. Chang CH, Lee YC, Hsiao G, Chang LK, Chi WC, Cheng YC, Huang SJ, Wang TC, Lu YS, Lee TH.. (2022) Anti-Epstein-Barr Viral Agents from the Medicinal Herb-Derived Fungus Alternaria alstroemeriae Km2286., 85 (11.0): [PMID:36346918] [10.1021/acs.jnatprod.2c00783] |
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